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405224-22-8 molecular structure
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5-bromo-2-hydroxypyridine-3-carbonitrile

ChemBase ID: 43977
Molecular Formular: C6H3BrN2O
Molecular Mass: 199.00482
Monoisotopic Mass: 197.94287473
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C#N)O)Br
Canonical SMILES:
N#Cc1cc(Br)cnc1O
InChI:
InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
InChIKey:
SWTLLSLCDHXNIU-UHFFFAOYSA-N

Cite this record

CBID:43977 http://www.chembase.cn/molecule-43977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-hydroxypyridine-3-carbonitrile
IUPAC Traditional name
5-bromo-2-hydroxypyridine-3-carbonitrile
Synonyms
5-Bromo-2-hydroxynicotinonitrile
5-Bromo-3-cyano-2-hydroxypyridine
5-Bromo-2-hydroxypyridine-3-carbonitrile
5-Bromo-2-hydroxynicotinonitrile 98%
CAS Number
405224-22-8
MDL Number
MFCD07363806
PubChem SID
162048740
PubChem CID
7204870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.515747  H Acceptors
H Donor LogD (pH = 5.5) 1.6712731 
LogD (pH = 7.4) 1.668048  Log P 1.6713144 
Molar Refractivity 39.5399 cm3 Polarizability 14.876631 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219-221°C expand Show data source
221 - 223 °C expand Show data source
221-223°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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